13 Papers
14 Citations
Sehan Lee is an academic researcher from United States Environmental Protection Agency. The author has contributed to research in topics: Solvation & Implicit solvation. The author has an hindex of 8, co-authored 13 publications. Previous affiliations of Sehan Lee include Soongsil University & Yonsei University.
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Papers
A mechanism-based 3D-QSAR approach for classification and prediction of acetylcholinesterase inhibitory potency of organophosphate and carbamate analogs
Sehan Lee,Mace G. Barron +1 more
TL;DR: The combined computation approach provided detailed understanding of the mechanism of action of OP and carbamate compounds and may be useful for screening a diversity of chemical structures for AChE inhibitory potency.
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Structure-Based Understanding of Binding Affinity and Mode of Estrogen Receptor α Agonists and Antagonists.
Sehan Lee,Mace G. Barron +1 more
TL;DR: The model indicates that the dynamic character of the LBP allows accommodation and stable binding of structurally diverse ligands, and proper representation of the protein flexibility is critical for reasonable description of binding of the ligands.
Human Nephrotoxicity Prediction Models for Three Types of Kidney Injury Based on Data Sets of Pharmacological Compounds and Their Metabolites
TL;DR: In this article, a support vector machine (SVM) was used to build the binary classification models of nephrotoxin versus non-nephrotoxin with eight fingerprint descriptors.
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3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein–ligand interactions
Sehan Lee,Mace G. Barron +1 more
TL;DR: 3D-QSAR combined with quantitative profile of protein–ligand interactions was employed in the identification and characterization of critical steric and electronic features of aromatase-inhibitor complexes and the estimation of their quantitative contribution to inhibition potency.
A generalized G-SFED continuum solvation free energy calculation model
TL;DR: The model proposed in this article, GSFED model, can be used for the solvation free energy calculation of most organic solutes in most organicsolvents and provides an accurate and fast generalized framework without a complicated description of a solution.
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